Cyfluthrin_CONF52_octanol

Title:	Cyfluthrin_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455159
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF52_octanol
Cl	-3.530307	4.749650	1.716905
Cl	-5.119682	5.264312	-0.635753
F	2.758035	-3.035449	2.506087
O	0.955034	1.356615	-1.544744
O	0.655424	2.175654	0.513019
O	0.877695	-3.202998	0.517939
N	3.494910	0.536436	-3.492069
C	-2.223824	0.956633	-0.218108
C	-2.243949	2.444833	0.004253
C	-1.225852	1.847373	-0.936703
C	-3.275379	0.306592	-1.082633
C	-1.784739	0.084438	0.932087
C	-3.299799	3.302147	-0.548433
C	0.194562	1.838400	-0.545391
C	-3.894436	4.298331	0.095612
C	2.318382	1.110866	-1.231440
C	2.474272	-0.027877	-0.250083
C	2.956423	0.789806	-2.510079
C	1.666883	-1.153561	-0.365359
C	3.399161	0.063555	0.777383
C	1.756549	-2.166553	0.570713
C	3.516271	-0.963137	1.703119
C	2.686325	-2.057402	1.599326
C	1.337807	-4.482603	0.349097
C	2.563875	-4.775442	-0.231649
C	0.483248	-5.497686	0.758118
C	2.933927	-6.105221	-0.388979
C	0.865434	-6.819127	0.588129
C	2.093598	-7.130711	0.018908
H	-1.844204	2.755696	0.962883
H	-1.402550	1.961223	-2.000841
H	-3.544736	0.901906	-1.954305
H	-2.917720	-0.658285	-1.446228
H	-4.184950	0.126369	-0.506413
H	-1.057909	0.562781	1.586147
H	-2.650970	-0.173742	1.544140
H	-1.350960	-0.849879	0.569419
H	-3.620485	3.120489	-1.567459
H	2.806893	2.010414	-0.841264
H	0.941390	-1.249488	-1.164603
H	4.024213	0.942030	0.873031
H	4.226306	-0.900079	2.517460
H	3.228418	-3.989806	-0.569735
H	-0.471600	-5.251749	1.206066
H	3.890677	-6.334694	-0.840361
H	0.198889	-7.608860	0.910095
H	2.390872	-8.163409	-0.107653

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.721880
Cl2	C15	1.723149
F3	C23	1.335640
O4	C16	1.420306
O4	C14	1.345043
O5	C14	1.202649
O6	C21	1.359922
O6	C24	1.370255
N7	C18	1.148246
C8	C9	1.504855
C8	C10	1.518468
C8	C11	1.508551
C8	C12	1.508797
C9	H30	1.084160
C9	C13	1.468083
C9	C10	1.509595
C10	C14	1.473357
C10	H31	1.084700
C11	H33	1.091379
C11	H32	1.089387
C11	H34	1.091709
C12	H35	1.088526
C12	H36	1.091614
C12	H37	1.092081
C13	H38	1.083630
C13	C15	1.326940
C16	H39	1.095476
C16	C18	1.464614
C16	C17	1.511324
C17	C19	1.390083
C17	C20	1.385448
C19	H40	1.083666
C19	C21	1.382181
C20	C22	1.387371
C20	H41	1.082385
C21	C23	1.390842
C22	H42	1.082256
C22	C23	1.377316
C24	C25	1.387899
C24	C26	1.388511
C25	C27	1.389246
C25	H43	1.083117
C26	C28	1.386062
C26	H44	1.082995
C27	C29	1.387139
C27	H45	1.082485
C28	C29	1.389059
C28	H46	1.082415
C29	H47	1.082060

Solvation input


CPCM Dielectric	-0.03309791Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93831821	Eh
Nuclear Repulsion	2909.12402166	Eh
Electronic Energy	-5059.06233987	Eh
One Electron Energy	-8731.37450990	Eh
Two Electron Energy	3672.31217003	Eh
Potential Energy	-4293.40579334	Eh
Kinetic Energy	2143.46747513	Eh
Virial Ratio	2.00301887
Dispersion correction	-0.025120833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07374	-8.34036	-0.26662
y	-31.92592	31.21206	-0.71386
z	-5.10038	5.31508	0.21470
μ [Debye]			2.01232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93831821	Eh
Final Single Point Energy	-2149.96343904
CPCM Dielectric	-0.03309791	Eh
Nuclear Repulsion	2909.12402166	Eh
Dispersion correction	-0.025120833	Eh

Report data

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